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Amarogentin 2mg

CAT: 0628-A22286-2Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0628-A22286-2Size:2 mg
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CAS Number
21018-84-8

Chemical Information

Amarogentin

Amarogentin is a secoiridoid glycoside that consists of (4aS,5R,6R)-5-ethenyl-6-hydroxy-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-1-one having a 2-O-[(3,3',5-trihydroxybiphenyl-2-yl)carbonyl]-beta-D-glucopyranosyl group attached at position 6 via a glycosidic linkage. It has a role as a metabolite and an EC 5.99.1.2 (DNA topoisomerase) inhibitor. It is a secoiridoid glycoside and a monosaccharide derivative.

CAS Number21018-84-8
PubChem CID115149
IUPAC Name[(2S,3R,4S,5S,6R)-2-[[(3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,4-dihydroxy-6-(3-hydroxyphenyl)benzoate
Molecular FormulaC29H30O13
Molecular Weight586.5
XLogP2.4
Topological Polar Surface Area202
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count8
Heavy Atom Count42
Formal Charge0
Complexity1020
SMILES
C=C[C@@H]1[C@@H]2CCOC(=O)C2=CO[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C4=C(C=C(C=C4O)O)C5=CC(=CC=C5)O
InChI
InChI=1S/C29H30O13/c1-2-16-17-6-7-38-26(36)19(17)12-39-28(16)42-29-25(24(35)23(34)21(11-30)40-29)41-27(37)22-18(9-15(32)10-20(22)33)13-4-3-5-14(31)8-13/h2-5,8-10,12,16-17,21,23-25,28-35H,1,6-7,11H2/t16-,17+,21-,23-,24+,25-,28+,29+/m1/s1
InChIKey
DBOVHQOUSDWAPQ-WTONXPSSSA-N
Chemical Structure
2D Structure
2D structure of Amarogentin
CAS: 21018-84-8
CID: 115149
Formula: C29H30O13
MW: 586.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight586.5
XLogP32.4
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count8
Exact Mass586.16864101
Monoisotopic Mass586.16864101
Topological Polar Surface Area202 Ų
Heavy Atom Count42
Formal Charge0
Complexity1020
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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